REMARK SPARTA+ Protein Chemical Shift Prediction Table REMARK REMARK All chemical shifts are reported in ppm: REMARK REMARK SS_SHIFT is the predicted secondary chemical shift. REMARK SHIFT is the predicted chemical shift. REMARK RC_SHIFT is the random coil chemical shift. REMARK HM_SHIFT is the ring current shift; a correction REMARK of 0.6 times this value is applied. REMARK EF_SHIFT is the adjustment for electric field effect, REMARK applied to proton shifts only. REMARK SIGMA is the estimated prediction error. REMARK REMARK Reference: REMARK Y. Shen and A. Bax: SPARTA+: a modest improvement in empirical NMR REMARK chemical shift prediction by means of an artificial neural network. REMARK J. Biomol. NMR 48, 13-22 (2010). DATA SOURCE 3pce_1_A DATA FIRST_RESID 1 DATA SEQUENCE PIELLPETPS QTAGPYVHIG LALEAAGNPT RDQEIWNRLA KPDAPGEHIL DATA SEQUENCE LLGQVYDGNG HLVRDSFLEV WQADANGEYQ DAYNLENAFN SFGRTATTFD DATA SEQUENCE AGEWTLHTVK PGVVNNAAGV PMAPHINISL FARGINIHLH TRLYFDDEAQ DATA SEQUENCE ANAKCPVLNL IEQPQRRETL IAKRCEVDGK TAYRFDIRIQ GEGETVFFDF VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 1 P HA 0.000 nan 4.420 nan 0.000 0.216 1 P C 0.000 177.301 177.300 0.002 0.000 1.155 1 P CA 0.000 63.101 63.100 0.002 0.000 0.800 1 P CB 0.000 31.701 31.700 0.002 0.000 0.726 2 I N 1.223 121.794 120.570 0.002 0.000 2.428 2 I HA 0.314 4.484 4.170 -0.001 0.000 0.289 2 I C 0.119 176.237 176.117 0.002 0.000 1.019 2 I CA -0.039 61.262 61.300 0.002 0.000 1.351 2 I CB 0.703 38.705 38.000 0.002 0.000 1.412 2 I HN 0.282 nan 8.210 nan 0.000 0.513 3 E N 5.549 125.749 120.200 0.001 0.000 2.246 3 E HA 0.414 4.763 4.350 -0.001 0.000 0.266 3 E C -0.745 175.856 176.600 0.001 0.000 0.880 3 E CA -0.838 55.563 56.400 0.001 0.000 0.762 3 E CB 2.711 32.411 29.700 0.000 0.000 1.180 3 E HN 0.189 nan 8.360 nan 0.000 0.416 4 L N 1.314 122.538 121.223 0.001 0.000 2.567 4 L HA 0.405 4.744 4.340 -0.001 0.000 0.238 4 L C 0.595 177.466 176.870 0.001 0.000 1.168 4 L CA -0.650 54.190 54.840 0.001 0.000 0.817 4 L CB 0.054 42.114 42.059 0.002 0.000 1.409 4 L HN 0.469 nan 8.230 nan 0.000 0.502 5 L N 1.976 123.199 121.223 0.000 0.000 2.456 5 L HA 0.179 4.518 4.340 -0.001 0.000 0.272 5 L C -1.825 175.045 176.870 0.000 0.000 1.189 5 L CA -1.525 53.315 54.840 -0.000 0.000 0.846 5 L CB -0.085 41.973 42.059 -0.000 0.000 1.111 5 L HN 0.480 nan 8.230 nan 0.000 0.475 6 P HA 0.136 nan 4.420 nan 0.000 0.278 6 P C -0.707 176.594 177.300 0.001 0.000 1.238 6 P CA -0.591 62.508 63.100 -0.000 0.000 0.794 6 P CB 0.715 32.415 31.700 -0.001 0.000 0.955 7 E N 1.016 121.217 120.200 0.002 0.000 2.373 7 E HA 0.085 4.434 4.350 -0.001 0.000 0.267 7 E C -0.474 176.130 176.600 0.006 0.000 1.032 7 E CA -0.280 56.123 56.400 0.005 0.000 0.889 7 E CB 0.350 30.054 29.700 0.007 0.000 0.984 7 E HN 0.337 nan 8.360 nan 0.000 0.425 8 T N 6.245 120.804 114.554 0.008 0.000 2.908 8 T HA 0.092 4.442 4.350 -0.001 0.000 0.301 8 T C -2.190 172.518 174.700 0.013 0.000 1.019 8 T CA -0.868 61.237 62.100 0.008 0.000 1.152 8 T CB 0.361 69.234 68.868 0.007 0.000 0.966 8 T HN 0.409 nan 8.240 nan 0.000 0.540 9 P HA 0.200 nan 4.420 nan 0.000 0.271 9 P C -0.164 177.148 177.300 0.020 0.000 1.216 9 P CA -0.330 62.775 63.100 0.009 0.000 0.771 9 P CB 0.541 32.243 31.700 0.003 0.000 0.864 10 S N 2.381 118.098 115.700 0.027 0.000 2.593 10 S HA 0.236 4.705 4.470 -0.001 0.000 0.269 10 S C -0.508 174.113 174.600 0.035 0.000 1.334 10 S CA -0.324 57.907 58.200 0.052 0.000 1.015 10 S CB -0.013 63.226 63.200 0.066 0.000 0.912 10 S HN 0.328 nan 8.310 nan 0.000 0.541 11 Q N 1.179 121.008 119.800 0.047 0.000 2.416 11 Q HA 0.251 4.591 4.340 -0.001 0.000 0.281 11 Q C -0.544 175.486 176.000 0.051 0.000 1.067 11 Q CA -0.644 55.178 55.803 0.031 0.000 0.809 11 Q CB 1.533 30.281 28.738 0.016 0.000 1.418 11 Q HN 0.787 nan 8.270 nan 0.000 0.411 12 T N 0.037 114.611 114.554 0.033 0.000 2.937 12 T HA 0.141 4.490 4.350 -0.001 0.000 0.316 12 T C 1.187 175.907 174.700 0.033 0.000 1.079 12 T CA 0.832 62.957 62.100 0.042 0.000 1.131 12 T CB 0.503 69.376 68.868 0.009 0.000 1.000 12 T HN 0.641 nan 8.240 nan 0.000 0.549 13 A N 3.507 126.358 122.820 0.052 0.000 2.066 13 A HA 0.465 4.785 4.320 -0.001 0.000 0.218 13 A C 1.480 179.027 177.584 -0.062 0.000 1.157 13 A CA 1.049 53.072 52.037 -0.023 0.000 0.670 13 A CB -1.394 17.581 19.000 -0.042 0.000 0.804 13 A HN 2.003 nan 8.150 nan 0.000 0.453 14 G N -1.373 107.397 108.800 -0.050 0.000 2.829 14 G HA2 -0.150 3.810 3.960 -0.001 0.000 0.628 14 G HA3 -0.150 3.810 3.960 -0.001 0.000 0.628 14 G C -1.232 173.564 174.900 -0.174 0.000 1.412 14 G CA -0.197 44.842 45.100 -0.102 0.000 0.864 14 G HN 0.182 nan 8.290 nan 0.000 0.544 15 P HA -0.061 nan 4.420 nan 0.000 0.220 15 P C 0.749 177.776 177.300 -0.454 0.000 1.148 15 P CA 1.661 64.477 63.100 -0.472 0.000 0.803 15 P CB -0.049 31.170 31.700 -0.802 0.000 0.782 16 Y N -1.332 118.969 120.300 0.002 0.000 2.571 16 Y HA 0.162 4.712 4.550 -0.001 0.000 0.275 16 Y C 2.230 178.098 175.900 -0.053 0.000 1.179 16 Y CA -0.928 57.183 58.100 0.018 0.000 1.242 16 Y CB -1.210 37.249 38.460 -0.001 0.000 1.126 16 Y HN -0.229 nan 8.280 nan 0.000 0.524 17 V N 0.372 120.223 119.914 -0.105 0.000 2.380 17 V HA -0.384 3.735 4.120 -0.001 0.000 0.251 17 V C 1.879 177.797 176.094 -0.293 0.000 1.063 17 V CA 2.475 64.601 62.300 -0.290 0.000 1.055 17 V CB -0.242 31.319 31.823 -0.437 0.000 0.657 17 V HN 0.561 nan 8.190 nan 0.000 0.455 18 H N 0.501 119.590 119.070 0.031 0.000 2.390 18 H HA -0.170 4.386 4.556 -0.000 0.000 0.298 18 H C 2.245 177.579 175.328 0.010 0.000 1.106 18 H CA 2.329 58.415 56.048 0.063 0.000 1.297 18 H CB -0.549 29.352 29.762 0.232 0.000 1.375 18 H HN 0.664 nan 8.280 nan 0.000 0.509 19 I N -1.065 119.589 120.570 0.139 0.000 2.361 19 I HA -0.103 4.066 4.170 -0.001 0.000 0.251 19 I C 2.272 178.380 176.117 -0.016 0.000 1.133 19 I CA 2.008 63.342 61.300 0.056 0.000 1.413 19 I CB -0.410 37.617 38.000 0.043 0.000 1.073 19 I HN 0.250 nan 8.210 nan 0.000 0.424 20 G N 1.332 110.092 108.800 -0.067 0.000 2.510 20 G HA2 0.174 4.134 3.960 -0.001 0.000 0.212 20 G HA3 0.174 4.134 3.960 -0.001 0.000 0.212 20 G C 1.508 176.324 174.900 -0.140 0.000 1.151 20 G CA 0.230 45.266 45.100 -0.107 0.000 0.817 20 G HN 0.427 nan 8.290 nan 0.000 0.534 21 L N -0.353 120.737 121.223 -0.222 0.000 2.858 21 L HA 0.511 4.850 4.340 -0.001 0.000 0.251 21 L C 0.930 177.809 176.870 0.015 0.000 1.149 21 L CA 0.186 54.893 54.840 -0.222 0.000 0.955 21 L CB 0.936 42.552 42.059 -0.738 0.000 1.289 21 L HN 0.192 nan 8.230 nan 0.000 0.542 22 A N -0.247 122.585 122.820 0.020 0.000 3.474 22 A HA 0.396 4.715 4.320 -0.001 0.000 0.251 22 A C 0.552 178.079 177.584 -0.096 0.000 1.062 22 A CA -0.329 51.709 52.037 0.000 0.000 0.945 22 A CB 0.085 19.296 19.000 0.351 0.000 1.296 22 A HN 0.050 nan 8.150 nan 0.000 0.592 23 L N 0.376 121.519 121.223 -0.133 0.000 1.991 23 L HA -0.251 4.088 4.340 -0.001 0.000 0.221 23 L C 2.405 179.195 176.870 -0.133 0.000 1.079 23 L CA 2.626 57.406 54.840 -0.101 0.000 0.778 23 L CB -0.683 41.324 42.059 -0.087 0.000 0.893 23 L HN 0.766 nan 8.230 nan 0.000 0.437 24 E N -1.008 119.037 120.200 -0.258 0.000 2.086 24 E HA -0.311 4.038 4.350 -0.001 0.000 0.200 24 E C 2.166 178.658 176.600 -0.180 0.000 1.012 24 E CA 1.425 57.678 56.400 -0.246 0.000 0.812 24 E CB -0.163 29.296 29.700 -0.403 0.000 0.743 24 E HN 0.531 nan 8.360 nan 0.000 0.453 25 A N 0.597 123.289 122.820 -0.214 0.000 1.968 25 A HA 0.019 4.338 4.320 -0.001 0.000 0.217 25 A C 2.221 179.761 177.584 -0.073 0.000 1.169 25 A CA 1.300 53.214 52.037 -0.205 0.000 0.638 25 A CB -0.330 18.510 19.000 -0.267 0.000 0.812 25 A HN 0.328 nan 8.150 nan 0.000 0.446 26 A N -1.201 121.658 122.820 0.065 0.000 2.216 26 A HA 0.357 4.677 4.320 -0.001 0.000 0.214 26 A C 1.758 179.414 177.584 0.121 0.000 1.160 26 A CA 1.238 53.388 52.037 0.190 0.000 0.725 26 A CB -1.157 17.929 19.000 0.143 0.000 0.784 26 A HN 1.918 nan 8.150 nan 0.000 0.472 27 G N -0.560 108.271 108.800 0.052 0.000 2.272 27 G HA2 -0.215 3.745 3.960 -0.001 0.000 0.280 27 G HA3 -0.215 3.745 3.960 -0.001 0.000 0.280 27 G C -0.424 174.482 174.900 0.009 0.000 1.067 27 G CA 0.250 45.368 45.100 0.030 0.000 0.902 27 G HN 0.518 nan 8.290 nan 0.000 0.500 28 N N 0.085 118.780 118.700 -0.009 0.000 2.292 28 N HA 0.626 5.366 4.740 -0.001 0.000 0.303 28 N C -2.620 172.870 175.510 -0.033 0.000 1.140 28 N CA -1.664 51.376 53.050 -0.017 0.000 0.788 28 N CB 1.852 40.331 38.487 -0.014 0.000 1.361 28 N HN -0.012 nan 8.380 nan 0.000 0.489 29 P HA 0.040 nan 4.420 nan 0.000 0.266 29 P C 0.031 177.308 177.300 -0.037 0.000 1.195 29 P CA 0.058 63.141 63.100 -0.030 0.000 0.768 29 P CB 0.096 31.783 31.700 -0.021 0.000 0.838 30 T N 0.790 115.318 114.554 -0.042 0.000 2.897 30 T HA 0.568 4.918 4.350 -0.001 0.000 0.278 30 T C 0.395 175.081 174.700 -0.023 0.000 0.981 30 T CA -0.889 61.183 62.100 -0.046 0.000 0.973 30 T CB 1.222 70.051 68.868 -0.065 0.000 1.092 30 T HN 0.222 nan 8.240 nan 0.000 0.543 31 R N 0.026 120.518 120.500 -0.014 0.000 2.549 31 R HA 0.348 4.688 4.340 -0.001 0.000 0.259 31 R C 0.935 177.242 176.300 0.012 0.000 1.095 31 R CA -0.843 55.257 56.100 0.000 0.000 1.148 31 R CB 0.309 30.611 30.300 0.005 0.000 1.181 31 R HN 0.636 nan 8.270 nan 0.000 0.571 32 D N 0.935 121.346 120.400 0.019 0.000 2.116 32 D HA -0.152 4.488 4.640 -0.001 0.000 0.193 32 D C -0.057 176.270 176.300 0.044 0.000 0.998 32 D CA 1.744 55.760 54.000 0.027 0.000 0.836 32 D CB 0.268 41.084 40.800 0.026 0.000 0.951 32 D HN 0.360 nan 8.370 nan 0.000 0.449 33 Q N 0.291 120.125 119.800 0.056 0.000 2.321 33 Q HA 0.359 4.698 4.340 -0.001 0.000 0.270 33 Q C -0.656 175.406 176.000 0.102 0.000 1.032 33 Q CA -0.571 55.287 55.803 0.092 0.000 0.784 33 Q CB 2.579 31.381 28.738 0.106 0.000 1.264 33 Q HN -0.037 nan 8.270 nan 0.000 0.448 34 E N 2.176 122.458 120.200 0.137 0.000 2.343 34 E HA 0.471 4.821 4.350 -0.001 0.000 0.270 34 E C -0.695 176.062 176.600 0.262 0.000 0.895 34 E CA -0.787 55.702 56.400 0.149 0.000 0.767 34 E CB 2.382 32.133 29.700 0.085 0.000 1.248 34 E HN 0.540 nan 8.360 nan 0.000 0.440 35 I N 1.853 122.586 120.570 0.272 0.000 2.297 35 I HA 0.296 4.465 4.170 -0.001 0.000 0.291 35 I C 0.218 176.636 176.117 0.501 0.000 1.033 35 I CA -0.384 61.116 61.300 0.333 0.000 1.253 35 I CB 0.724 38.836 38.000 0.186 0.000 1.396 35 I HN 0.258 nan 8.210 nan 0.000 0.476 36 W N 6.180 127.576 121.300 0.161 0.000 3.698 36 W HA 0.198 4.858 4.660 -0.001 0.000 0.348 36 W C 0.309 176.878 176.519 0.084 0.000 1.157 36 W CA -0.532 56.881 57.345 0.113 0.000 0.951 36 W CB 1.402 30.931 29.460 0.116 0.000 1.671 36 W HN 0.520 nan 8.180 nan 0.000 0.615 37 N N 1.863 120.166 118.700 -0.662 0.000 2.322 37 N HA 0.032 4.772 4.740 -0.001 0.000 0.216 37 N C -0.441 175.029 175.510 -0.067 0.000 1.144 37 N CA 0.094 52.843 53.050 -0.501 0.000 0.830 37 N CB -0.094 37.917 38.487 -0.794 0.000 1.034 37 N HN 0.222 nan 8.380 nan 0.000 0.484 38 R N 0.370 120.893 120.500 0.038 0.000 2.402 38 R HA 0.311 4.651 4.340 -0.001 0.000 0.290 38 R C 0.153 176.487 176.300 0.055 0.000 1.321 38 R CA -0.424 55.744 56.100 0.113 0.000 1.283 38 R CB 0.213 30.578 30.300 0.109 0.000 1.111 38 R HN -0.024 nan 8.270 nan 0.000 0.578 39 L N 1.371 122.602 121.223 0.013 0.000 2.156 39 L HA 0.233 4.572 4.340 -0.001 0.000 0.208 39 L C 0.765 177.567 176.870 -0.114 0.000 1.095 39 L CA 1.246 56.004 54.840 -0.136 0.000 0.770 39 L CB -0.091 41.839 42.059 -0.216 0.000 0.914 39 L HN 0.504 nan 8.230 nan 0.000 0.439 40 A N -0.863 122.018 122.820 0.100 0.000 2.343 40 A HA 0.548 4.868 4.320 -0.001 0.000 0.316 40 A C -0.190 177.505 177.584 0.185 0.000 1.104 40 A CA -0.671 51.487 52.037 0.202 0.000 0.768 40 A CB 0.744 19.866 19.000 0.204 0.000 1.213 40 A HN 0.026 nan 8.150 nan 0.000 0.456 41 K N 2.406 122.912 120.400 0.175 0.000 2.202 41 K HA 0.298 4.618 4.320 -0.001 0.000 0.264 41 K C -1.751 174.993 176.600 0.240 0.000 1.010 41 K CA -1.708 54.668 56.287 0.149 0.000 0.940 41 K CB 0.816 33.375 32.500 0.098 0.000 0.983 41 K HN 0.324 nan 8.250 nan 0.000 0.475 42 P HA -0.211 nan 4.420 nan 0.000 0.218 42 P C -0.149 177.140 177.300 -0.019 0.000 1.146 42 P CA 1.426 64.532 63.100 0.010 0.000 0.813 42 P CB 0.013 31.693 31.700 -0.034 0.000 0.778 43 D N -1.815 118.624 120.400 0.064 0.000 2.325 43 D HA 0.208 4.848 4.640 -0.001 0.000 0.234 43 D C 0.246 176.617 176.300 0.118 0.000 1.122 43 D CA -0.349 53.683 54.000 0.053 0.000 0.850 43 D CB -0.409 40.410 40.800 0.032 0.000 0.921 43 D HN 0.031 nan 8.370 nan 0.000 0.513 44 A N 1.600 124.571 122.820 0.253 0.000 2.328 44 A HA 0.458 4.778 4.320 -0.001 0.000 0.284 44 A C -2.175 175.537 177.584 0.213 0.000 1.160 44 A CA -1.490 50.667 52.037 0.201 0.000 0.818 44 A CB 0.336 19.440 19.000 0.173 0.000 1.087 44 A HN 0.115 nan 8.150 nan 0.000 0.504 45 P HA 0.413 nan 4.420 nan 0.000 0.268 45 P C 0.508 177.748 177.300 -0.100 0.000 1.205 45 P CA 1.248 64.342 63.100 -0.010 0.000 0.771 45 P CB 0.716 32.380 31.700 -0.060 0.000 0.858 46 G N 1.208 109.969 108.800 -0.064 0.000 2.462 46 G HA2 -0.097 3.863 3.960 -0.001 0.000 0.685 46 G HA3 -0.097 3.863 3.960 -0.001 0.000 0.685 46 G C -1.246 173.645 174.900 -0.016 0.000 1.295 46 G CA -0.801 44.225 45.100 -0.124 0.000 0.941 46 G HN 0.667 nan 8.290 nan 0.000 0.554 47 E N 0.413 120.576 120.200 -0.062 0.000 2.129 47 E HA 0.277 4.626 4.350 -0.001 0.000 0.283 47 E C 0.181 176.793 176.600 0.020 0.000 1.080 47 E CA -0.502 55.906 56.400 0.014 0.000 0.867 47 E CB 0.038 29.721 29.700 -0.028 0.000 1.056 47 E HN 0.484 nan 8.360 nan 0.000 0.404 48 H N 5.674 124.739 119.070 -0.009 0.000 2.848 48 H HA 0.204 4.760 4.556 -0.000 0.000 0.317 48 H C 0.374 175.735 175.328 0.054 0.000 1.046 48 H CA 0.038 56.106 56.048 0.032 0.000 1.470 48 H CB 0.417 30.206 29.762 0.045 0.000 1.483 48 H HN 0.484 nan 8.280 nan 0.000 0.548 49 I N 0.738 121.402 120.570 0.156 0.000 3.074 49 I HA 0.428 4.598 4.170 -0.001 0.000 0.310 49 I C -1.503 174.708 176.117 0.157 0.000 1.153 49 I CA -1.419 59.981 61.300 0.167 0.000 0.993 49 I CB 2.458 40.607 38.000 0.249 0.000 1.237 49 I HN 0.261 nan 8.210 nan 0.000 0.443 50 L N 4.488 125.788 121.223 0.127 0.000 2.333 50 L HA 0.655 4.995 4.340 -0.001 0.000 0.280 50 L C -1.496 175.426 176.870 0.086 0.000 1.004 50 L CA -0.273 54.590 54.840 0.037 0.000 0.820 50 L CB 1.528 43.587 42.059 -0.000 0.000 1.247 50 L HN 0.625 nan 8.230 nan 0.000 0.416 51 L N 6.507 127.763 121.223 0.056 0.000 2.317 51 L HA 0.700 5.040 4.340 -0.001 0.000 0.281 51 L C -0.825 175.953 176.870 -0.153 0.000 1.024 51 L CA -0.854 54.054 54.840 0.113 0.000 0.810 51 L CB 1.753 43.993 42.059 0.302 0.000 1.240 51 L HN 0.575 nan 8.230 nan 0.000 0.427 52 L N 0.647 121.637 121.223 -0.389 0.000 2.540 52 L HA 1.051 5.391 4.340 -0.001 0.000 0.256 52 L C -0.733 175.507 176.870 -1.051 0.000 1.001 52 L CA -0.319 53.997 54.840 -0.873 0.000 0.843 52 L CB 1.315 43.103 42.059 -0.451 0.000 1.436 52 L HN 0.656 nan 8.230 nan 0.000 0.410 53 G N 0.892 108.816 108.800 -1.460 0.000 2.451 53 G HA2 0.528 4.488 3.960 -0.001 0.000 0.292 53 G HA3 0.528 4.488 3.960 -0.001 0.000 0.292 53 G C -2.095 172.468 174.900 -0.562 0.000 1.427 53 G CA -0.576 44.060 45.100 -0.773 0.000 0.792 53 G HN 0.771 nan 8.290 nan 0.000 0.498 54 Q N -1.160 118.570 119.800 -0.117 0.000 2.399 54 Q HA 0.695 5.035 4.340 -0.001 0.000 0.276 54 Q C -1.029 174.982 176.000 0.017 0.000 1.098 54 Q CA -0.997 54.759 55.803 -0.078 0.000 0.827 54 Q CB 3.248 31.860 28.738 -0.210 0.000 1.386 54 Q HN 0.390 nan 8.270 nan 0.000 0.443 55 V N 1.892 121.750 119.914 -0.093 0.000 2.448 55 V HA 0.443 4.562 4.120 -0.001 0.000 0.295 55 V C -1.327 174.637 176.094 -0.218 0.000 1.025 55 V CA -0.752 61.544 62.300 -0.006 0.000 0.859 55 V CB 0.649 32.537 31.823 0.108 0.000 0.988 55 V HN 0.612 nan 8.190 nan 0.000 0.431 56 Y N 2.279 122.624 120.300 0.075 0.000 2.468 56 Y HA 0.579 5.128 4.550 -0.001 0.000 0.342 56 Y C 0.327 176.258 175.900 0.051 0.000 1.021 56 Y CA -1.185 56.949 58.100 0.056 0.000 1.079 56 Y CB 1.463 39.934 38.460 0.019 0.000 1.226 56 Y HN 0.818 nan 8.280 nan 0.000 0.460 57 D N -0.206 120.308 120.400 0.191 0.000 2.466 57 D HA 0.221 4.861 4.640 -0.001 0.000 0.262 57 D C 1.384 177.733 176.300 0.083 0.000 1.177 57 D CA -0.533 53.538 54.000 0.117 0.000 1.035 57 D CB 0.508 41.372 40.800 0.107 0.000 1.105 57 D HN 0.660 nan 8.370 nan 0.000 0.551 58 G N -0.921 107.907 108.800 0.047 0.000 2.535 58 G HA2 -0.232 3.728 3.960 -0.001 0.000 0.218 58 G HA3 -0.232 3.728 3.960 -0.001 0.000 0.218 58 G C 0.956 175.838 174.900 -0.031 0.000 1.122 58 G CA 0.200 45.309 45.100 0.015 0.000 0.769 58 G HN 0.466 nan 8.290 nan 0.000 0.549 59 N N 0.275 118.934 118.700 -0.068 0.000 2.353 59 N HA 0.093 4.833 4.740 -0.001 0.000 0.185 59 N C 1.637 176.900 175.510 -0.411 0.000 1.098 59 N CA 0.879 53.801 53.050 -0.213 0.000 0.872 59 N CB 0.485 38.871 38.487 -0.168 0.000 0.970 59 N HN 0.375 nan 8.380 nan 0.000 0.467 60 G N 0.700 109.367 108.800 -0.222 0.000 2.132 60 G HA2 -0.223 3.737 3.960 -0.001 0.000 0.234 60 G HA3 -0.223 3.737 3.960 -0.001 0.000 0.234 60 G C -0.482 174.444 174.900 0.044 0.000 0.989 60 G CA -0.174 44.863 45.100 -0.106 0.000 0.676 60 G HN 0.524 nan 8.290 nan 0.000 0.522 61 H N -0.745 118.451 119.070 0.210 0.000 2.467 61 H HA 0.606 5.162 4.556 -0.001 0.000 0.331 61 H C 0.912 176.296 175.328 0.094 0.000 1.120 61 H CA -1.037 55.105 56.048 0.157 0.000 1.270 61 H CB 1.239 31.052 29.762 0.085 0.000 1.466 61 H HN 0.172 nan 8.280 nan 0.000 0.504 62 L N 2.639 123.939 121.223 0.128 0.000 2.490 62 L HA 0.020 4.360 4.340 -0.001 0.000 0.274 62 L C -0.257 176.618 176.870 0.009 0.000 1.201 62 L CA -0.291 54.492 54.840 -0.096 0.000 0.869 62 L CB 0.450 42.453 42.059 -0.093 0.000 1.123 62 L HN 0.404 nan 8.230 nan 0.000 0.484 63 V N 5.381 125.286 119.914 -0.015 0.000 2.304 63 V HA 0.176 4.296 4.120 -0.001 0.000 0.262 63 V C 1.069 177.222 176.094 0.098 0.000 1.061 63 V CA -0.249 62.087 62.300 0.059 0.000 0.872 63 V CB 0.605 32.468 31.823 0.065 0.000 1.077 63 V HN 0.700 nan 8.190 nan 0.000 0.480 64 R N 1.970 122.550 120.500 0.132 0.000 2.313 64 R HA 0.043 4.383 4.340 -0.001 0.000 0.199 64 R C 0.318 176.835 176.300 0.362 0.000 0.958 64 R CA 0.532 56.759 56.100 0.212 0.000 1.047 64 R CB 0.107 30.531 30.300 0.207 0.000 0.955 64 R HN 0.838 nan 8.270 nan 0.000 0.481 65 D N -0.923 119.674 120.400 0.328 0.000 2.571 65 D HA -0.013 4.626 4.640 -0.001 0.000 0.239 65 D C -0.071 176.455 176.300 0.376 0.000 1.267 65 D CA -0.425 53.863 54.000 0.480 0.000 0.823 65 D CB 0.091 41.083 40.800 0.319 0.000 1.056 65 D HN -0.055 nan 8.370 nan 0.000 0.494 66 S N -0.176 115.710 115.700 0.310 0.000 2.585 66 S HA 0.497 4.967 4.470 -0.001 0.000 0.273 66 S C -0.321 174.477 174.600 0.330 0.000 1.339 66 S CA -0.811 57.542 58.200 0.255 0.000 1.028 66 S CB 0.813 64.117 63.200 0.173 0.000 0.906 66 S HN 0.243 nan 8.310 nan 0.000 0.528 67 F N 1.601 121.621 119.950 0.117 0.000 2.547 67 F HA 0.721 5.247 4.527 -0.001 0.000 0.316 67 F C -1.865 174.011 175.800 0.127 0.000 1.121 67 F CA -1.240 56.819 58.000 0.098 0.000 0.911 67 F CB 1.129 40.130 39.000 0.001 0.000 1.179 67 F HN 0.529 nan 8.300 nan 0.000 0.443 68 L N 4.882 125.678 121.223 -0.712 0.000 2.370 68 L HA 0.572 4.911 4.340 -0.001 0.000 0.266 68 L C -0.976 175.414 176.870 -0.800 0.000 1.002 68 L CA -0.605 53.882 54.840 -0.589 0.000 0.818 68 L CB 2.281 43.976 42.059 -0.608 0.000 1.325 68 L HN 0.543 nan 8.230 nan 0.000 0.418 69 E N 1.467 121.421 120.200 -0.410 0.000 2.248 69 E HA 0.704 5.054 4.350 -0.001 0.000 0.267 69 E C -1.286 175.183 176.600 -0.218 0.000 0.877 69 E CA -0.866 55.329 56.400 -0.342 0.000 0.759 69 E CB 3.040 32.743 29.700 0.005 0.000 1.182 69 E HN 0.415 nan 8.360 nan 0.000 0.418 70 V N -0.347 119.366 119.914 -0.335 0.000 2.769 70 V HA 0.668 4.788 4.120 -0.001 0.000 0.312 70 V C -1.009 175.161 176.094 0.127 0.000 1.061 70 V CA -0.859 61.375 62.300 -0.109 0.000 0.931 70 V CB 2.203 33.918 31.823 -0.181 0.000 1.010 70 V HN 0.820 nan 8.190 nan 0.000 0.433 71 W N 5.321 126.650 121.300 0.048 0.000 3.042 71 W HA 0.698 5.358 4.660 -0.000 0.000 0.337 71 W C -1.540 175.120 176.519 0.235 0.000 1.086 71 W CA -0.469 56.997 57.345 0.201 0.000 1.236 71 W CB 2.167 31.769 29.460 0.238 0.000 1.381 71 W HN 1.038 nan 8.180 nan 0.000 0.472 72 Q N 3.758 123.502 119.800 -0.095 0.000 2.482 72 Q HA 0.724 5.064 4.340 -0.001 0.000 0.286 72 Q C -1.480 174.175 176.000 -0.575 0.000 1.007 72 Q CA -0.938 54.739 55.803 -0.210 0.000 0.801 72 Q CB 1.845 30.522 28.738 -0.102 0.000 1.455 72 Q HN 0.413 nan 8.270 nan 0.000 0.398 73 A N 1.399 123.600 122.820 -1.032 0.000 2.346 73 A HA 0.433 4.753 4.320 -0.001 0.000 0.252 73 A C -0.210 177.055 177.584 -0.533 0.000 1.089 73 A CA 0.176 51.554 52.037 -1.097 0.000 0.797 73 A CB -0.004 18.353 19.000 -1.071 0.000 1.047 73 A HN 0.882 nan 8.150 nan 0.000 0.494 74 D N -0.037 120.059 120.400 -0.507 0.000 2.414 74 D HA 0.369 5.009 4.640 -0.001 0.000 0.259 74 D C 1.112 177.061 176.300 -0.585 0.000 1.269 74 D CA 0.201 53.721 54.000 -0.799 0.000 1.028 74 D CB 0.225 40.633 40.800 -0.652 0.000 1.093 74 D HN 0.458 nan 8.370 nan 0.000 0.545 75 A N -0.304 122.175 122.820 -0.568 0.000 2.019 75 A HA -0.192 4.128 4.320 -0.001 0.000 0.219 75 A C 1.654 179.070 177.584 -0.279 0.000 1.164 75 A CA 1.125 52.935 52.037 -0.379 0.000 0.644 75 A CB -0.733 18.067 19.000 -0.333 0.000 0.805 75 A HN 0.532 nan 8.150 nan 0.000 0.449 76 N N -0.677 117.868 118.700 -0.260 0.000 2.461 76 N HA 0.121 4.861 4.740 -0.001 0.000 0.188 76 N C 1.049 176.445 175.510 -0.191 0.000 1.134 76 N CA 1.009 53.946 53.050 -0.188 0.000 0.878 76 N CB 0.154 38.551 38.487 -0.150 0.000 0.972 76 N HN 0.630 nan 8.380 nan 0.000 0.456 77 G N 0.930 109.572 108.800 -0.263 0.000 2.182 77 G HA2 -0.262 3.698 3.960 -0.001 0.000 0.248 77 G HA3 -0.262 3.698 3.960 -0.001 0.000 0.248 77 G C -0.310 174.417 174.900 -0.289 0.000 1.042 77 G CA -0.131 44.798 45.100 -0.286 0.000 0.775 77 G HN 0.379 nan 8.290 nan 0.000 0.501 78 E N -0.773 119.248 120.200 -0.298 0.000 2.183 78 E HA 0.569 4.919 4.350 -0.001 0.000 0.271 78 E C -0.604 175.824 176.600 -0.287 0.000 0.919 78 E CA -0.927 55.347 56.400 -0.210 0.000 0.781 78 E CB 0.926 30.564 29.700 -0.104 0.000 1.140 78 E HN 0.272 nan 8.360 nan 0.000 0.402 79 Y N 2.208 122.446 120.300 -0.103 0.000 2.365 79 Y HA 0.122 4.672 4.550 -0.000 0.000 0.340 79 Y C 0.149 176.032 175.900 -0.028 0.000 1.016 79 Y CA -0.428 57.568 58.100 -0.174 0.000 1.196 79 Y CB 0.951 39.302 38.460 -0.182 0.000 1.167 79 Y HN 0.224 nan 8.280 nan 0.000 0.509 80 Q N 3.981 123.851 119.800 0.116 0.000 2.466 80 Q HA 0.096 4.436 4.340 -0.001 0.000 0.242 80 Q C 0.088 176.262 176.000 0.291 0.000 1.046 80 Q CA -0.286 55.623 55.803 0.178 0.000 0.841 80 Q CB 0.999 29.841 28.738 0.174 0.000 1.193 80 Q HN 0.819 nan 8.270 nan 0.000 0.508 81 D N 0.428 121.042 120.400 0.356 0.000 2.289 81 D HA -0.040 4.599 4.640 -0.001 0.000 0.207 81 D C 0.349 176.817 176.300 0.280 0.000 0.966 81 D CA 0.071 54.331 54.000 0.433 0.000 0.868 81 D CB 0.216 41.253 40.800 0.395 0.000 0.943 81 D HN 0.293 nan 8.370 nan 0.000 0.514 82 A N 0.684 123.624 122.820 0.200 0.000 2.666 82 A HA 0.176 4.496 4.320 -0.001 0.000 0.301 82 A C -0.762 176.914 177.584 0.152 0.000 1.470 82 A CA -0.500 51.627 52.037 0.150 0.000 1.159 82 A CB -1.268 17.791 19.000 0.100 0.000 1.116 82 A HN 0.288 nan 8.150 nan 0.000 0.548 83 Y N 3.527 123.879 120.300 0.086 0.000 2.569 83 Y HA 0.271 4.821 4.550 -0.000 0.000 0.332 83 Y C 0.227 176.167 175.900 0.066 0.000 1.120 83 Y CA 0.834 58.986 58.100 0.086 0.000 1.416 83 Y CB 0.282 38.792 38.460 0.083 0.000 1.210 83 Y HN 0.706 nan 8.280 nan 0.000 0.528 84 N N 5.750 124.206 118.700 -0.407 0.000 2.493 84 N HA 0.117 4.857 4.740 -0.001 0.000 0.279 84 N C -0.221 175.098 175.510 -0.318 0.000 1.082 84 N CA -0.482 52.439 53.050 -0.216 0.000 0.963 84 N CB 1.200 39.647 38.487 -0.068 0.000 1.627 84 N HN 0.820 nan 8.380 nan 0.000 0.499 85 L N 1.902 123.026 121.223 -0.164 0.000 2.353 85 L HA -0.039 4.301 4.340 -0.001 0.000 0.220 85 L C 1.613 178.449 176.870 -0.056 0.000 1.133 85 L CA 1.047 55.833 54.840 -0.090 0.000 0.798 85 L CB 0.059 42.135 42.059 0.029 0.000 0.922 85 L HN 0.608 nan 8.230 nan 0.000 0.445 86 E N -0.365 119.806 120.200 -0.049 0.000 2.158 86 E HA -0.053 4.297 4.350 -0.001 0.000 0.191 86 E C 0.390 176.974 176.600 -0.026 0.000 0.982 86 E CA -0.094 56.293 56.400 -0.022 0.000 0.823 86 E CB 0.162 29.857 29.700 -0.008 0.000 0.766 86 E HN 0.429 nan 8.360 nan 0.000 0.468 87 N N 0.537 119.203 118.700 -0.056 0.000 2.353 87 N HA -0.065 4.675 4.740 -0.001 0.000 0.248 87 N C 0.418 175.922 175.510 -0.010 0.000 1.240 87 N CA 0.401 53.428 53.050 -0.038 0.000 0.862 87 N CB 0.812 39.250 38.487 -0.081 0.000 1.086 87 N HN 0.087 nan 8.380 nan 0.000 0.453 88 A N 1.489 124.334 122.820 0.042 0.000 2.014 88 A HA 0.016 4.335 4.320 -0.001 0.000 0.218 88 A C 0.346 178.022 177.584 0.154 0.000 1.163 88 A CA 0.936 53.024 52.037 0.085 0.000 0.652 88 A CB -0.176 18.879 19.000 0.091 0.000 0.808 88 A HN 0.597 nan 8.150 nan 0.000 0.449 89 F N -0.123 119.805 119.950 -0.037 0.000 2.574 89 F HA 0.504 5.031 4.527 -0.000 0.000 0.313 89 F C -1.600 174.169 175.800 -0.052 0.000 1.130 89 F CA -1.211 56.758 58.000 -0.050 0.000 0.936 89 F CB 1.384 40.339 39.000 -0.075 0.000 1.219 89 F HN -0.060 nan 8.300 nan 0.000 0.445 90 N N 3.481 121.643 118.700 -0.897 0.000 2.321 90 N HA 0.218 4.958 4.740 -0.001 0.000 0.299 90 N C -0.097 174.768 175.510 -1.075 0.000 1.048 90 N CA -0.405 52.252 53.050 -0.655 0.000 0.836 90 N CB 2.189 40.447 38.487 -0.383 0.000 1.269 90 N HN 0.600 nan 8.380 nan 0.000 0.486 91 S N 0.683 116.116 115.700 -0.446 0.000 2.489 91 S HA 0.066 4.536 4.470 -0.001 0.000 0.228 91 S C 0.201 174.884 174.600 0.138 0.000 0.995 91 S CA 0.478 58.529 58.200 -0.248 0.000 0.934 91 S CB -0.068 62.955 63.200 -0.296 0.000 0.771 91 S HN 0.512 nan 8.310 nan 0.000 0.522 92 F N 0.843 120.942 119.950 0.248 0.000 2.480 92 F HA 0.679 5.206 4.527 -0.001 0.000 0.329 92 F C 0.283 176.205 175.800 0.204 0.000 1.091 92 F CA -0.466 57.757 58.000 0.370 0.000 0.972 92 F CB 1.326 40.576 39.000 0.417 0.000 1.150 92 F HN 0.001 nan 8.300 nan 0.000 0.467 93 G N 4.600 112.974 108.800 -0.710 0.000 2.682 93 G HA2 0.684 4.644 3.960 -0.001 0.000 0.290 93 G HA3 0.684 4.644 3.960 -0.001 0.000 0.290 93 G C -1.892 172.520 174.900 -0.813 0.000 1.425 93 G CA -1.113 43.659 45.100 -0.547 0.000 0.807 93 G HN 0.651 nan 8.290 nan 0.000 0.482 94 R N -0.683 119.513 120.500 -0.507 0.000 2.698 94 R HA 0.803 5.143 4.340 -0.001 0.000 0.275 94 R C -1.294 174.529 176.300 -0.794 0.000 1.001 94 R CA -0.746 55.047 56.100 -0.511 0.000 0.896 94 R CB 2.376 32.648 30.300 -0.046 0.000 1.218 94 R HN 0.625 nan 8.270 nan 0.000 0.462 95 T N -0.340 113.743 114.554 -0.786 0.000 2.762 95 T HA 0.804 5.153 4.350 -0.001 0.000 0.301 95 T C -1.853 172.698 174.700 -0.248 0.000 1.299 95 T CA -0.331 61.302 62.100 -0.779 0.000 1.005 95 T CB 1.974 70.558 68.868 -0.472 0.000 1.377 95 T HN 0.760 nan 8.240 nan 0.000 0.504 96 A N 1.005 123.882 122.820 0.095 0.000 2.610 96 A HA 0.767 5.087 4.320 -0.001 0.000 0.291 96 A C -0.292 177.476 177.584 0.307 0.000 1.086 96 A CA -0.401 51.825 52.037 0.316 0.000 0.677 96 A CB 1.095 20.479 19.000 0.641 0.000 1.278 96 A HN 1.146 nan 8.150 nan 0.000 0.414 97 T N -0.158 114.574 114.554 0.296 0.000 2.845 97 T HA 0.551 4.901 4.350 -0.001 0.000 0.288 97 T C 0.509 175.246 174.700 0.062 0.000 0.980 97 T CA 0.305 62.541 62.100 0.227 0.000 1.071 97 T CB 0.513 69.526 68.868 0.241 0.000 0.941 97 T HN 1.600 nan 8.240 nan 0.000 0.487 98 T N 1.516 116.082 114.554 0.019 0.000 2.905 98 T HA 0.066 4.416 4.350 -0.001 0.000 0.299 98 T C 0.689 175.388 174.700 -0.002 0.000 1.024 98 T CA -0.525 61.526 62.100 -0.081 0.000 1.151 98 T CB -0.220 68.639 68.868 -0.014 0.000 0.987 98 T HN 0.439 nan 8.240 nan 0.000 0.535 99 F N 1.623 121.588 119.950 0.025 0.000 2.408 99 F HA 0.013 4.540 4.527 -0.001 0.000 0.300 99 F C 2.009 177.822 175.800 0.021 0.000 1.090 99 F CA 0.517 58.527 58.000 0.017 0.000 1.427 99 F CB -0.687 38.311 39.000 -0.004 0.000 1.070 99 F HN 0.725 nan 8.300 nan 0.000 0.549 100 D N 0.099 120.591 120.400 0.154 0.000 2.458 100 D HA 0.062 4.702 4.640 -0.001 0.000 0.252 100 D C 2.197 178.535 176.300 0.064 0.000 1.221 100 D CA 0.840 54.897 54.000 0.096 0.000 0.985 100 D CB -1.017 39.825 40.800 0.070 0.000 1.050 100 D HN 0.092 nan 8.370 nan 0.000 0.411 101 A N 0.181 123.026 122.820 0.041 0.000 1.933 101 A HA 0.251 4.571 4.320 -0.001 0.000 0.218 101 A C 1.991 179.582 177.584 0.012 0.000 1.175 101 A CA 2.429 54.479 52.037 0.022 0.000 0.628 101 A CB -1.153 17.853 19.000 0.009 0.000 0.814 101 A HN 0.972 nan 8.150 nan 0.000 0.444 102 G N -0.968 107.848 108.800 0.027 0.000 2.171 102 G HA2 -0.210 3.750 3.960 -0.001 0.000 0.238 102 G HA3 -0.210 3.750 3.960 -0.001 0.000 0.238 102 G C -0.150 174.753 174.900 0.006 0.000 1.039 102 G CA 0.538 45.655 45.100 0.028 0.000 0.759 102 G HN 0.835 nan 8.290 nan 0.000 0.501 103 E N 0.049 120.248 120.200 -0.001 0.000 2.222 103 E HA 0.640 4.990 4.350 -0.001 0.000 0.267 103 E C 0.599 177.191 176.600 -0.012 0.000 0.884 103 E CA -1.418 54.932 56.400 -0.084 0.000 0.764 103 E CB 1.249 30.868 29.700 -0.135 0.000 1.169 103 E HN 0.414 nan 8.360 nan 0.000 0.413 104 W N 2.465 123.764 121.300 -0.003 0.000 2.576 104 W HA 0.699 5.359 4.660 -0.000 0.000 0.360 104 W C -0.924 175.569 176.519 -0.044 0.000 1.109 104 W CA -0.906 56.425 57.345 -0.023 0.000 1.237 104 W CB 0.654 30.091 29.460 -0.038 0.000 1.369 104 W HN 0.556 nan 8.180 nan 0.000 0.609 105 T N -0.464 114.230 114.554 0.233 0.000 2.900 105 T HA 0.710 5.059 4.350 -0.001 0.000 0.303 105 T C -1.761 172.987 174.700 0.080 0.000 1.142 105 T CA -0.779 61.341 62.100 0.035 0.000 1.007 105 T CB 2.313 71.126 68.868 -0.093 0.000 1.156 105 T HN 0.507 nan 8.240 nan 0.000 0.490 106 L N 1.560 122.755 121.223 -0.046 0.000 2.455 106 L HA 0.541 4.881 4.340 -0.001 0.000 0.264 106 L C -1.260 175.446 176.870 -0.273 0.000 0.968 106 L CA -0.525 54.264 54.840 -0.086 0.000 0.827 106 L CB 2.160 44.281 42.059 0.104 0.000 1.317 106 L HN 0.846 nan 8.230 nan 0.000 0.407 107 H N 2.897 121.997 119.070 0.050 0.000 2.595 107 H HA 0.575 5.131 4.556 -0.001 0.000 0.313 107 H C -0.648 174.725 175.328 0.075 0.000 1.023 107 H CA -0.253 55.841 56.048 0.077 0.000 1.218 107 H CB 1.871 31.680 29.762 0.078 0.000 1.403 107 H HN 0.600 nan 8.280 nan 0.000 0.477 108 T N 1.518 116.169 114.554 0.162 0.000 2.626 108 T HA 0.421 4.771 4.350 -0.001 0.000 0.299 108 T C -1.046 173.662 174.700 0.014 0.000 1.181 108 T CA -0.484 61.694 62.100 0.131 0.000 1.053 108 T CB 1.210 70.161 68.868 0.139 0.000 1.566 108 T HN 0.353 nan 8.240 nan 0.000 0.486 109 V N 0.481 120.368 119.914 -0.047 0.000 2.815 109 V HA 0.745 4.865 4.120 -0.001 0.000 0.314 109 V C -0.218 175.765 176.094 -0.185 0.000 1.064 109 V CA -0.996 61.168 62.300 -0.227 0.000 0.952 109 V CB 1.495 33.047 31.823 -0.451 0.000 1.020 109 V HN 0.941 nan 8.190 nan 0.000 0.439 110 K N 4.672 124.930 120.400 -0.238 0.000 2.416 110 K HA 0.362 4.682 4.320 -0.001 0.000 0.283 110 K C -2.295 174.103 176.600 -0.338 0.000 1.037 110 K CA -1.442 54.635 56.287 -0.350 0.000 0.995 110 K CB 0.688 32.911 32.500 -0.461 0.000 0.938 110 K HN 0.694 nan 8.250 nan 0.000 0.475 111 P HA 0.064 nan 4.420 nan 0.000 0.272 111 P C -0.210 176.906 177.300 -0.307 0.000 1.223 111 P CA -0.337 62.565 63.100 -0.329 0.000 0.784 111 P CB 0.941 32.453 31.700 -0.313 0.000 0.923 112 G N 0.897 109.509 108.800 -0.315 0.000 2.547 112 G HA2 0.380 4.339 3.960 -0.001 0.000 0.291 112 G HA3 0.380 4.339 3.960 -0.001 0.000 0.291 112 G C -0.482 174.297 174.900 -0.202 0.000 1.211 112 G CA -0.613 44.345 45.100 -0.237 0.000 0.950 112 G HN 0.366 nan 8.290 nan 0.000 0.504 113 V N -0.010 119.828 119.914 -0.127 0.000 2.715 113 V HA 0.356 4.476 4.120 -0.001 0.000 0.299 113 V C 0.626 176.681 176.094 -0.064 0.000 1.054 113 V CA -0.065 62.197 62.300 -0.064 0.000 1.077 113 V CB 1.012 32.819 31.823 -0.027 0.000 0.972 113 V HN 0.752 nan 8.190 nan 0.000 0.484 114 V N 2.687 122.596 119.914 -0.008 0.000 2.735 114 V HA 0.714 4.833 4.120 -0.001 0.000 0.310 114 V C -0.493 175.641 176.094 0.066 0.000 1.061 114 V CA -1.075 61.242 62.300 0.028 0.000 0.913 114 V CB 2.248 34.113 31.823 0.071 0.000 1.005 114 V HN 0.717 nan 8.190 nan 0.000 0.428 115 N N 3.371 122.102 118.700 0.052 0.000 2.509 115 N HA 0.394 5.133 4.740 -0.001 0.000 0.287 115 N C -0.136 175.399 175.510 0.043 0.000 1.121 115 N CA -0.339 52.735 53.050 0.041 0.000 0.977 115 N CB 1.282 39.784 38.487 0.025 0.000 1.167 115 N HN 1.050 nan 8.380 nan 0.000 0.476 116 N N -0.094 118.620 118.700 0.024 0.000 2.322 116 N HA 0.154 4.894 4.740 -0.001 0.000 0.270 116 N C 0.812 176.324 175.510 0.004 0.000 1.286 116 N CA -0.195 52.857 53.050 0.004 0.000 0.948 116 N CB -0.125 38.351 38.487 -0.018 0.000 1.164 116 N HN 0.418 nan 8.380 nan 0.000 0.551 117 A N -0.627 122.189 122.820 -0.007 0.000 1.940 117 A HA 0.020 4.340 4.320 -0.001 0.000 0.219 117 A C 1.982 179.567 177.584 0.001 0.000 1.176 117 A CA 2.125 54.161 52.037 -0.003 0.000 0.631 117 A CB -1.383 17.612 19.000 -0.009 0.000 0.814 117 A HN 0.899 nan 8.150 nan 0.000 0.446 118 A N -1.841 120.978 122.820 -0.001 0.000 2.259 118 A HA 0.423 4.743 4.320 -0.001 0.000 0.208 118 A C 1.684 179.270 177.584 0.003 0.000 1.201 118 A CA 1.109 53.146 52.037 0.001 0.000 0.824 118 A CB -1.006 17.993 19.000 -0.001 0.000 0.838 118 A HN 1.908 nan 8.150 nan 0.000 0.485 119 G N -1.479 107.324 108.800 0.006 0.000 2.136 119 G HA2 -0.189 3.771 3.960 -0.001 0.000 0.242 119 G HA3 -0.189 3.771 3.960 -0.001 0.000 0.242 119 G C 0.063 174.968 174.900 0.008 0.000 0.989 119 G CA 0.151 45.256 45.100 0.008 0.000 0.682 119 G HN 0.870 nan 8.290 nan 0.000 0.522 120 V N 1.882 121.801 119.914 0.008 0.000 2.439 120 V HA 0.541 4.661 4.120 -0.001 0.000 0.282 120 V C -1.479 174.625 176.094 0.017 0.000 1.039 120 V CA -1.845 60.461 62.300 0.009 0.000 0.913 120 V CB 1.677 33.502 31.823 0.005 0.000 0.983 120 V HN 0.186 nan 8.190 nan 0.000 0.460 121 P HA 0.245 nan 4.420 nan 0.000 0.276 121 P C -0.687 176.644 177.300 0.051 0.000 1.230 121 P CA -0.113 63.007 63.100 0.034 0.000 0.776 121 P CB 0.694 32.409 31.700 0.025 0.000 0.888 122 M N 1.958 121.607 119.600 0.082 0.000 2.367 122 M HA 0.484 4.964 4.480 -0.001 0.000 0.339 122 M C 0.734 177.152 176.300 0.196 0.000 1.177 122 M CA -0.798 54.578 55.300 0.127 0.000 1.068 122 M CB 1.733 34.409 32.600 0.126 0.000 1.602 122 M HN 0.341 nan 8.290 nan 0.000 0.457 123 A N 3.072 126.061 122.820 0.281 0.000 2.406 123 A HA 0.431 4.750 4.320 -0.001 0.000 0.243 123 A C -2.427 175.365 177.584 0.346 0.000 1.082 123 A CA -1.130 51.093 52.037 0.311 0.000 0.786 123 A CB -0.806 18.427 19.000 0.387 0.000 1.029 123 A HN 0.442 nan 8.150 nan 0.000 0.495 124 P HA 0.147 nan 4.420 nan 0.000 0.262 124 P C -0.568 176.790 177.300 0.098 0.000 1.182 124 P CA 0.977 64.130 63.100 0.089 0.000 0.761 124 P CB 0.232 31.955 31.700 0.037 0.000 0.795 125 H N 1.704 120.678 119.070 -0.160 0.000 3.017 125 H HA 0.564 5.120 4.556 -0.001 0.000 0.346 125 H C -1.470 173.706 175.328 -0.254 0.000 1.286 125 H CA -1.050 54.714 56.048 -0.472 0.000 1.120 125 H CB 0.861 30.035 29.762 -0.981 0.000 1.860 125 H HN 0.170 nan 8.280 nan 0.000 0.542 126 I N 2.180 122.589 120.570 -0.269 0.000 2.447 126 I HA 0.162 4.332 4.170 -0.001 0.000 0.287 126 I C -0.516 175.593 176.117 -0.013 0.000 1.023 126 I CA -0.825 60.388 61.300 -0.147 0.000 1.083 126 I CB 1.774 39.682 38.000 -0.154 0.000 1.245 126 I HN 0.397 nan 8.210 nan 0.000 0.434 127 N N 7.789 126.572 118.700 0.138 0.000 2.488 127 N HA 0.510 5.250 4.740 -0.001 0.000 0.274 127 N C -0.733 174.890 175.510 0.187 0.000 1.111 127 N CA -0.022 53.162 53.050 0.223 0.000 0.974 127 N CB 2.001 40.681 38.487 0.321 0.000 1.089 127 N HN 0.433 nan 8.380 nan 0.000 0.465 128 I N 0.653 121.340 120.570 0.196 0.000 2.608 128 I HA 0.242 4.411 4.170 -0.001 0.000 0.295 128 I C -0.291 175.957 176.117 0.219 0.000 1.049 128 I CA -0.656 60.725 61.300 0.136 0.000 1.063 128 I CB 2.026 40.074 38.000 0.079 0.000 1.248 128 I HN 0.232 nan 8.210 nan 0.000 0.424 129 S N 5.633 121.406 115.700 0.121 0.000 2.561 129 S HA 0.568 5.038 4.470 -0.001 0.000 0.303 129 S C -0.899 173.617 174.600 -0.139 0.000 1.110 129 S CA -0.453 57.759 58.200 0.021 0.000 1.034 129 S CB 1.790 65.036 63.200 0.077 0.000 1.010 129 S HN 0.387 nan 8.310 nan 0.000 0.482 130 L N 4.188 125.249 121.223 -0.270 0.000 2.307 130 L HA 0.794 5.133 4.340 -0.001 0.000 0.284 130 L C -1.770 174.907 176.870 -0.322 0.000 1.023 130 L CA -0.219 54.508 54.840 -0.188 0.000 0.810 130 L CB 0.236 42.220 42.059 -0.124 0.000 1.231 130 L HN 0.535 nan 8.230 nan 0.000 0.423 131 F N 3.856 123.835 119.950 0.049 0.000 2.588 131 F HA 0.934 5.461 4.527 -0.001 0.000 0.314 131 F C 0.124 175.970 175.800 0.077 0.000 1.069 131 F CA -0.203 57.851 58.000 0.090 0.000 0.931 131 F CB 2.047 41.153 39.000 0.176 0.000 1.260 131 F HN 0.745 nan 8.300 nan 0.000 0.465 132 A N 1.443 124.397 122.820 0.223 0.000 2.550 132 A HA 0.553 4.873 4.320 -0.001 0.000 0.295 132 A C -1.151 176.467 177.584 0.056 0.000 1.001 132 A CA -1.263 50.847 52.037 0.121 0.000 0.660 132 A CB 1.005 20.065 19.000 0.100 0.000 1.308 132 A HN 0.929 nan 8.150 nan 0.000 0.426 133 R N 0.732 121.241 120.500 0.014 0.000 2.538 133 R HA 0.426 4.765 4.340 -0.001 0.000 0.282 133 R C 0.951 177.247 176.300 -0.007 0.000 1.009 133 R CA 1.055 57.143 56.100 -0.020 0.000 1.063 133 R CB 0.154 30.414 30.300 -0.067 0.000 0.945 133 R HN 2.566 nan 8.270 nan 0.000 0.414 134 G N 2.950 111.743 108.800 -0.013 0.000 2.232 134 G HA2 -0.243 3.717 3.960 -0.001 0.000 0.226 134 G HA3 -0.243 3.717 3.960 -0.001 0.000 0.226 134 G C 0.106 174.992 174.900 -0.023 0.000 0.996 134 G CA -0.006 45.086 45.100 -0.014 0.000 0.626 134 G HN 0.585 nan 8.290 nan 0.000 0.509 135 I N 2.319 122.877 120.570 -0.020 0.000 2.306 135 I HA 0.268 4.438 4.170 -0.001 0.000 0.288 135 I C 1.052 177.154 176.117 -0.026 0.000 1.036 135 I CA -0.928 60.344 61.300 -0.046 0.000 1.221 135 I CB 1.152 39.112 38.000 -0.066 0.000 1.385 135 I HN -0.027 nan 8.210 nan 0.000 0.472 136 N N 5.435 124.107 118.700 -0.046 0.000 2.142 136 N HA 0.039 4.779 4.740 -0.001 0.000 0.186 136 N C 0.306 175.804 175.510 -0.020 0.000 1.023 136 N CA 1.289 54.322 53.050 -0.028 0.000 0.852 136 N CB 0.575 39.040 38.487 -0.037 0.000 0.998 136 N HN 0.526 nan 8.380 nan 0.000 0.424 137 I N 1.467 121.989 120.570 -0.081 0.000 2.569 137 I HA 0.094 4.263 4.170 -0.001 0.000 0.290 137 I C -0.292 175.651 176.117 -0.289 0.000 1.088 137 I CA -0.907 60.315 61.300 -0.130 0.000 1.047 137 I CB 1.488 39.381 38.000 -0.177 0.000 1.237 137 I HN 0.134 nan 8.210 nan 0.000 0.421 138 H N 6.723 125.581 119.070 -0.354 0.000 2.852 138 H HA 0.226 4.781 4.556 -0.001 0.000 0.362 138 H C -1.308 173.612 175.328 -0.680 0.000 1.122 138 H CA -0.272 55.374 56.048 -0.671 0.000 1.419 138 H CB 0.478 29.391 29.762 -1.415 0.000 1.401 138 H HN 0.484 nan 8.280 nan 0.000 0.609 139 L N 3.183 124.027 121.223 -0.632 0.000 2.295 139 L HA 0.233 4.573 4.340 -0.001 0.000 0.285 139 L C 0.263 176.934 176.870 -0.332 0.000 1.035 139 L CA -0.657 53.825 54.840 -0.597 0.000 0.806 139 L CB 0.931 42.456 42.059 -0.891 0.000 1.214 139 L HN 0.557 nan 8.230 nan 0.000 0.426 140 H N 1.471 120.567 119.070 0.044 0.000 2.467 140 H HA 0.499 5.055 4.556 -0.001 0.000 0.326 140 H C -0.333 175.274 175.328 0.465 0.000 1.094 140 H CA -0.187 56.032 56.048 0.285 0.000 1.253 140 H CB 2.261 32.273 29.762 0.417 0.000 1.439 140 H HN 0.526 nan 8.280 nan 0.000 0.479 141 T N 2.056 116.962 114.554 0.587 0.000 2.754 141 T HA 0.545 4.895 4.350 -0.001 0.000 0.296 141 T C -0.923 174.053 174.700 0.459 0.000 1.205 141 T CA -0.758 61.634 62.100 0.487 0.000 1.009 141 T CB 1.915 71.008 68.868 0.374 0.000 1.368 141 T HN 0.610 nan 8.240 nan 0.000 0.509 142 R N 0.985 121.721 120.500 0.393 0.000 2.673 142 R HA 0.584 4.924 4.340 -0.001 0.000 0.281 142 R C -1.419 174.818 176.300 -0.104 0.000 0.991 142 R CA -0.766 55.436 56.100 0.170 0.000 0.896 142 R CB 2.085 32.515 30.300 0.217 0.000 1.201 142 R HN 0.522 nan 8.270 nan 0.000 0.457 143 L N 3.404 124.343 121.223 -0.474 0.000 2.287 143 L HA 0.508 4.847 4.340 -0.001 0.000 0.287 143 L C -1.449 174.940 176.870 -0.801 0.000 1.022 143 L CA -0.491 53.774 54.840 -0.958 0.000 0.814 143 L CB 0.535 41.897 42.059 -1.163 0.000 1.217 143 L HN 0.567 nan 8.230 nan 0.000 0.420 144 Y N 3.564 123.510 120.300 -0.590 0.000 2.567 144 Y HA 0.571 5.120 4.550 -0.001 0.000 0.333 144 Y C -0.558 174.976 175.900 -0.609 0.000 1.106 144 Y CA -0.445 57.400 58.100 -0.426 0.000 1.157 144 Y CB 1.673 40.070 38.460 -0.105 0.000 1.277 144 Y HN 0.354 nan 8.280 nan 0.000 0.490 145 F N 0.522 120.488 119.950 0.026 0.000 2.480 145 F HA 0.247 4.774 4.527 -0.000 0.000 0.329 145 F C 1.007 176.845 175.800 0.064 0.000 1.091 145 F CA -1.532 56.414 58.000 -0.090 0.000 0.972 145 F CB 0.827 39.589 39.000 -0.397 0.000 1.150 145 F HN 0.537 nan 8.300 nan 0.000 0.467 146 D N 0.135 120.716 120.400 0.302 0.000 2.264 146 D HA -0.181 4.459 4.640 -0.001 0.000 0.208 146 D C 0.730 177.158 176.300 0.213 0.000 0.966 146 D CA 1.052 55.190 54.000 0.231 0.000 0.864 146 D CB -0.564 40.362 40.800 0.209 0.000 0.933 146 D HN 0.595 nan 8.370 nan 0.000 0.499 147 D N -0.063 120.498 120.400 0.268 0.000 2.370 147 D HA -0.024 4.615 4.640 -0.001 0.000 0.230 147 D C 0.273 176.648 176.300 0.126 0.000 1.143 147 D CA -0.045 54.064 54.000 0.182 0.000 0.834 147 D CB -0.162 40.757 40.800 0.197 0.000 0.944 147 D HN 0.142 nan 8.370 nan 0.000 0.504 148 E N -0.032 120.252 120.200 0.140 0.000 3.105 148 E HA 0.290 4.640 4.350 -0.001 0.000 0.198 148 E C 1.152 177.808 176.600 0.094 0.000 0.976 148 E CA -0.209 56.257 56.400 0.109 0.000 1.219 148 E CB 0.981 30.773 29.700 0.154 0.000 1.081 148 E HN 0.266 nan 8.360 nan 0.000 0.464 149 A N 1.045 123.911 122.820 0.078 0.000 1.903 149 A HA -0.321 3.999 4.320 -0.001 0.000 0.219 149 A C 2.129 179.733 177.584 0.034 0.000 1.191 149 A CA 1.738 53.806 52.037 0.052 0.000 0.638 149 A CB -0.327 18.700 19.000 0.045 0.000 0.823 149 A HN 0.261 nan 8.150 nan 0.000 0.451 150 Q N -0.994 118.826 119.800 0.033 0.000 2.061 150 Q HA -0.145 4.194 4.340 -0.001 0.000 0.204 150 Q C 2.482 178.497 176.000 0.024 0.000 0.984 150 Q CA 1.599 57.416 55.803 0.023 0.000 0.846 150 Q CB -0.405 28.344 28.738 0.019 0.000 0.902 150 Q HN 0.716 nan 8.270 nan 0.000 0.421 151 A N 1.365 124.209 122.820 0.039 0.000 1.898 151 A HA -0.198 4.122 4.320 -0.001 0.000 0.216 151 A C 1.764 179.376 177.584 0.047 0.000 1.181 151 A CA 1.468 53.536 52.037 0.051 0.000 0.620 151 A CB -0.487 18.558 19.000 0.074 0.000 0.819 151 A HN 0.292 nan 8.150 nan 0.000 0.442 152 N N 0.793 119.518 118.700 0.040 0.000 2.104 152 N HA -0.147 4.593 4.740 -0.001 0.000 0.190 152 N C 1.828 177.301 175.510 -0.062 0.000 1.024 152 N CA 1.625 54.657 53.050 -0.031 0.000 0.853 152 N CB -0.654 37.810 38.487 -0.038 0.000 1.008 152 N HN 0.473 nan 8.380 nan 0.000 0.424 153 A N 1.005 123.809 122.820 -0.027 0.000 1.978 153 A HA -0.131 4.189 4.320 -0.001 0.000 0.220 153 A C 1.809 179.377 177.584 -0.025 0.000 1.170 153 A CA 1.442 53.463 52.037 -0.027 0.000 0.636 153 A CB -0.214 18.780 19.000 -0.010 0.000 0.810 153 A HN 0.318 nan 8.150 nan 0.000 0.448 154 K N -1.511 118.880 120.400 -0.014 0.000 2.358 154 K HA 0.155 4.474 4.320 -0.001 0.000 0.197 154 K C 0.010 176.606 176.600 -0.006 0.000 1.025 154 K CA -0.294 55.989 56.287 -0.007 0.000 1.104 154 K CB 0.014 32.516 32.500 0.004 0.000 0.855 154 K HN 0.380 nan 8.250 nan 0.000 0.531 155 C N 3.843 123.131 119.300 -0.020 0.000 2.651 155 C HA 0.107 4.567 4.460 -0.001 0.000 0.410 155 C C -0.860 174.114 174.990 -0.026 0.000 1.372 155 C CA -1.877 57.135 59.018 -0.009 0.000 1.707 155 C CB 0.406 28.130 27.740 -0.028 0.000 2.501 155 C HN 0.348 nan 8.230 nan 0.000 0.598 156 P HA -0.102 nan 4.420 nan 0.000 0.218 156 P C 1.556 178.834 177.300 -0.035 0.000 1.149 156 P CA 1.440 64.527 63.100 -0.022 0.000 0.817 156 P CB 0.010 31.699 31.700 -0.018 0.000 0.785 157 V N 0.023 119.908 119.914 -0.048 0.000 2.283 157 V HA -0.183 3.937 4.120 -0.001 0.000 0.243 157 V C 2.630 178.712 176.094 -0.019 0.000 1.039 157 V CA 1.350 63.603 62.300 -0.078 0.000 1.016 157 V CB -1.370 30.352 31.823 -0.169 0.000 0.650 157 V HN -0.006 nan 8.190 nan 0.000 0.449 158 L N 0.822 122.010 121.223 -0.058 0.000 2.127 158 L HA -0.141 4.199 4.340 -0.001 0.000 0.211 158 L C 2.152 178.994 176.870 -0.046 0.000 1.089 158 L CA 1.752 56.528 54.840 -0.107 0.000 0.757 158 L CB -1.163 40.677 42.059 -0.365 0.000 0.899 158 L HN 0.382 nan 8.230 nan 0.000 0.434 159 N N -0.868 117.808 118.700 -0.039 0.000 2.459 159 N HA -0.083 4.657 4.740 -0.001 0.000 0.181 159 N C 1.752 177.264 175.510 0.004 0.000 1.046 159 N CA 0.717 53.755 53.050 -0.020 0.000 0.904 159 N CB 0.059 38.532 38.487 -0.023 0.000 0.964 159 N HN 0.395 nan 8.380 nan 0.000 0.444 160 L N 0.799 122.036 121.223 0.023 0.000 2.395 160 L HA 0.089 4.428 4.340 -0.001 0.000 0.218 160 L C 0.554 177.464 176.870 0.068 0.000 1.130 160 L CA 0.287 55.155 54.840 0.046 0.000 0.826 160 L CB -0.062 42.030 42.059 0.056 0.000 0.941 160 L HN 0.006 nan 8.230 nan 0.000 0.451 161 I N 0.424 121.037 120.570 0.072 0.000 2.406 161 I HA -0.054 4.116 4.170 -0.001 0.000 0.293 161 I C 1.425 177.555 176.117 0.022 0.000 1.101 161 I CA 0.055 61.389 61.300 0.057 0.000 1.334 161 I CB 0.581 38.608 38.000 0.045 0.000 1.421 161 I HN 0.166 nan 8.210 nan 0.000 0.513 162 E N 4.085 124.298 120.200 0.020 0.000 2.086 162 E HA -0.225 4.125 4.350 -0.001 0.000 0.205 162 E C 0.411 177.011 176.600 -0.001 0.000 1.027 162 E CA 1.289 57.695 56.400 0.009 0.000 0.830 162 E CB 0.063 29.768 29.700 0.009 0.000 0.751 162 E HN 0.576 nan 8.360 nan 0.000 0.456 163 Q N 0.085 119.881 119.800 -0.007 0.000 2.331 163 Q HA 0.109 4.449 4.340 -0.001 0.000 0.257 163 Q C -1.768 174.221 176.000 -0.019 0.000 0.957 163 Q CA -1.911 53.883 55.803 -0.014 0.000 0.923 163 Q CB 1.325 30.053 28.738 -0.018 0.000 1.212 163 Q HN 0.049 nan 8.270 nan 0.000 0.443 164 P HA -0.223 nan 4.420 nan 0.000 0.216 164 P C 0.557 177.842 177.300 -0.026 0.000 1.153 164 P CA 1.489 64.575 63.100 -0.023 0.000 0.858 164 P CB 0.478 32.167 31.700 -0.019 0.000 0.789 165 Q N -0.296 119.489 119.800 -0.025 0.000 2.234 165 Q HA -0.112 4.228 4.340 -0.001 0.000 0.206 165 Q C 2.208 178.186 176.000 -0.036 0.000 0.980 165 Q CA 1.339 57.126 55.803 -0.028 0.000 0.869 165 Q CB -0.846 27.876 28.738 -0.026 0.000 0.912 165 Q HN 0.361 nan 8.270 nan 0.000 0.436 166 R N 0.145 120.620 120.500 -0.042 0.000 2.161 166 R HA 0.114 4.453 4.340 -0.001 0.000 0.213 166 R C 2.087 178.352 176.300 -0.058 0.000 1.055 166 R CA 0.537 56.601 56.100 -0.059 0.000 0.996 166 R CB -0.025 30.235 30.300 -0.067 0.000 0.901 166 R HN 0.227 nan 8.270 nan 0.000 0.456 167 R N 1.069 121.543 120.500 -0.045 0.000 2.120 167 R HA -0.128 4.212 4.340 -0.001 0.000 0.234 167 R C 1.835 178.116 176.300 -0.033 0.000 1.123 167 R CA 1.337 57.408 56.100 -0.047 0.000 0.975 167 R CB -0.107 30.155 30.300 -0.062 0.000 0.866 167 R HN 0.353 nan 8.270 nan 0.000 0.446 168 E N -0.078 120.108 120.200 -0.023 0.000 2.204 168 E HA -0.170 4.180 4.350 -0.001 0.000 0.195 168 E C 1.911 178.526 176.600 0.025 0.000 0.990 168 E CA 1.640 58.041 56.400 0.001 0.000 0.821 168 E CB -0.164 29.533 29.700 -0.005 0.000 0.750 168 E HN 0.476 nan 8.360 nan 0.000 0.477 169 T N -0.512 114.039 114.554 -0.005 0.000 2.929 169 T HA -0.096 4.254 4.350 -0.001 0.000 0.271 169 T C 1.729 176.494 174.700 0.109 0.000 1.085 169 T CA 0.721 62.811 62.100 -0.018 0.000 1.125 169 T CB -0.172 68.631 68.868 -0.107 0.000 0.874 169 T HN 0.113 nan 8.240 nan 0.000 0.494 170 L N -0.107 121.216 121.223 0.165 0.000 2.592 170 L HA 0.436 4.776 4.340 -0.001 0.000 0.227 170 L C 0.392 177.472 176.870 0.349 0.000 1.127 170 L CA -0.031 55.017 54.840 0.348 0.000 0.884 170 L CB -0.120 42.098 42.059 0.265 0.000 1.065 170 L HN 0.275 nan 8.230 nan 0.000 0.457 171 I N 0.851 121.575 120.570 0.257 0.000 2.297 171 I HA 0.256 4.426 4.170 -0.001 0.000 0.291 171 I C 0.700 176.961 176.117 0.240 0.000 1.033 171 I CA -0.297 61.114 61.300 0.186 0.000 1.253 171 I CB 1.318 39.387 38.000 0.115 0.000 1.396 171 I HN -0.046 nan 8.210 nan 0.000 0.476 172 A N 5.326 128.247 122.820 0.168 0.000 2.425 172 A HA 0.595 4.915 4.320 -0.001 0.000 0.249 172 A C 0.386 178.149 177.584 0.298 0.000 1.084 172 A CA -0.439 51.754 52.037 0.259 0.000 0.781 172 A CB 0.179 19.227 19.000 0.079 0.000 1.019 172 A HN 0.710 nan 8.150 nan 0.000 0.490 173 K N 2.511 123.086 120.400 0.292 0.000 2.253 173 K HA 0.443 4.762 4.320 -0.001 0.000 0.277 173 K C 0.157 176.902 176.600 0.242 0.000 1.053 173 K CA -0.520 55.909 56.287 0.236 0.000 0.892 173 K CB 0.400 32.983 32.500 0.138 0.000 1.102 173 K HN 0.900 nan 8.250 nan 0.000 0.469 174 R N 1.542 122.179 120.500 0.229 0.000 2.489 174 R HA 0.403 4.743 4.340 -0.001 0.000 0.287 174 R C 0.205 176.436 176.300 -0.116 0.000 1.053 174 R CA 0.582 56.623 56.100 -0.097 0.000 1.036 174 R CB -0.240 30.014 30.300 -0.077 0.000 0.966 174 R HN 1.011 nan 8.270 nan 0.000 0.432 175 C N 0.748 119.924 119.300 -0.208 0.000 3.214 175 C HA 0.707 5.166 4.460 -0.001 0.000 0.378 175 C C -0.946 173.955 174.990 -0.148 0.000 2.231 175 C CA -0.932 58.013 59.018 -0.120 0.000 1.192 175 C CB 1.325 29.027 27.740 -0.063 0.000 2.621 175 C HN 0.900 nan 8.230 nan 0.000 0.433 176 E N -0.527 119.619 120.200 -0.090 0.000 2.314 176 E HA 0.731 5.081 4.350 -0.001 0.000 0.272 176 E C -1.954 174.618 176.600 -0.046 0.000 0.884 176 E CA -0.502 55.855 56.400 -0.073 0.000 0.753 176 E CB 2.398 32.065 29.700 -0.054 0.000 1.213 176 E HN 0.675 nan 8.360 nan 0.000 0.432 177 V N 4.560 124.454 119.914 -0.033 0.000 2.488 177 V HA 0.240 4.359 4.120 -0.001 0.000 0.293 177 V C -0.863 175.230 176.094 -0.001 0.000 1.027 177 V CA -0.629 61.662 62.300 -0.016 0.000 0.862 177 V CB 1.619 33.432 31.823 -0.017 0.000 1.008 177 V HN 0.972 nan 8.190 nan 0.000 0.428 178 D N 4.133 124.532 120.400 -0.001 0.000 2.716 178 D HA -0.179 4.460 4.640 -0.001 0.000 0.239 178 D C 1.228 177.528 176.300 0.001 0.000 1.125 178 D CA 1.270 55.273 54.000 0.004 0.000 0.681 178 D CB -0.750 40.059 40.800 0.015 0.000 1.070 178 D HN 1.434 nan 8.370 nan 0.000 0.432 179 G N 0.539 109.334 108.800 -0.007 0.000 2.225 179 G HA2 -0.363 3.597 3.960 -0.001 0.000 0.267 179 G HA3 -0.363 3.597 3.960 -0.001 0.000 0.267 179 G C 0.215 175.108 174.900 -0.011 0.000 1.024 179 G CA 1.157 46.251 45.100 -0.011 0.000 0.784 179 G HN 0.620 nan 8.290 nan 0.000 0.507 180 K N 0.123 120.517 120.400 -0.010 0.000 2.259 180 K HA 0.570 4.890 4.320 -0.001 0.000 0.249 180 K C 0.130 176.711 176.600 -0.032 0.000 0.942 180 K CA -0.531 55.754 56.287 -0.003 0.000 0.816 180 K CB 1.008 33.524 32.500 0.026 0.000 1.155 180 K HN -0.000 nan 8.250 nan 0.000 0.428 181 T N 2.110 116.641 114.554 -0.038 0.000 2.799 181 T HA 0.362 4.712 4.350 -0.001 0.000 0.296 181 T C -0.512 174.118 174.700 -0.117 0.000 0.947 181 T CA -0.223 61.810 62.100 -0.111 0.000 1.141 181 T CB 0.774 69.582 68.868 -0.101 0.000 0.891 181 T HN 0.600 nan 8.240 nan 0.000 0.533 182 A N 3.597 126.280 122.820 -0.229 0.000 2.454 182 A HA 0.805 5.124 4.320 -0.001 0.000 0.302 182 A C -1.722 175.675 177.584 -0.311 0.000 1.079 182 A CA -0.889 51.057 52.037 -0.151 0.000 0.731 182 A CB 1.303 20.261 19.000 -0.070 0.000 1.299 182 A HN 0.745 nan 8.150 nan 0.000 0.413 183 Y N -0.060 120.291 120.300 0.085 0.000 2.425 183 Y HA 0.664 5.214 4.550 -0.000 0.000 0.344 183 Y C 0.276 176.214 175.900 0.063 0.000 0.969 183 Y CA -0.565 57.606 58.100 0.118 0.000 1.052 183 Y CB 1.989 40.580 38.460 0.220 0.000 1.215 183 Y HN 0.781 nan 8.280 nan 0.000 0.451 184 R N 3.036 123.663 120.500 0.212 0.000 2.255 184 R HA 0.534 4.874 4.340 -0.001 0.000 0.326 184 R C -2.046 174.400 176.300 0.243 0.000 0.986 184 R CA -0.468 55.702 56.100 0.116 0.000 0.847 184 R CB 0.525 30.854 30.300 0.049 0.000 1.111 184 R HN 0.665 nan 8.270 nan 0.000 0.452 185 F N 4.673 124.644 119.950 0.035 0.000 2.532 185 F HA 0.350 4.877 4.527 -0.001 0.000 0.365 185 F C -1.164 174.757 175.800 0.201 0.000 1.112 185 F CA -0.979 57.105 58.000 0.141 0.000 1.082 185 F CB 0.942 40.073 39.000 0.219 0.000 1.319 185 F HN 0.533 nan 8.300 nan 0.000 0.457 186 D N 5.866 126.153 120.400 -0.188 0.000 2.210 186 D HA 0.424 5.063 4.640 -0.001 0.000 0.249 186 D C -0.121 175.982 176.300 -0.328 0.000 1.062 186 D CA 0.209 54.155 54.000 -0.092 0.000 0.891 186 D CB 2.133 42.976 40.800 0.072 0.000 1.186 186 D HN 0.388 nan 8.370 nan 0.000 0.432 187 I N 2.112 122.639 120.570 -0.071 0.000 2.389 187 I HA 0.288 4.458 4.170 -0.001 0.000 0.288 187 I C 0.220 176.421 176.117 0.140 0.000 0.999 187 I CA -0.704 60.567 61.300 -0.048 0.000 1.129 187 I CB 1.278 39.336 38.000 0.097 0.000 1.288 187 I HN -0.046 nan 8.210 nan 0.000 0.444 188 R N 6.625 127.172 120.500 0.077 0.000 2.288 188 R HA 0.451 4.791 4.340 -0.001 0.000 0.326 188 R C 0.666 177.076 176.300 0.184 0.000 0.959 188 R CA -0.510 55.663 56.100 0.122 0.000 0.834 188 R CB 1.706 32.007 30.300 0.000 0.000 1.157 188 R HN 0.690 nan 8.270 nan 0.000 0.470 189 I N 0.822 121.532 120.570 0.233 0.000 2.315 189 I HA -0.206 3.963 4.170 -0.001 0.000 0.248 189 I C 1.021 177.271 176.117 0.221 0.000 1.117 189 I CA 1.397 62.862 61.300 0.275 0.000 1.404 189 I CB 0.081 38.151 38.000 0.117 0.000 1.071 189 I HN 0.516 nan 8.210 nan 0.000 0.419 190 Q N -0.257 119.617 119.800 0.125 0.000 2.391 190 Q HA 0.468 4.807 4.340 -0.001 0.000 0.279 190 Q C -0.381 175.637 176.000 0.031 0.000 1.028 190 Q CA 0.094 55.942 55.803 0.074 0.000 0.836 190 Q CB 2.208 30.977 28.738 0.052 0.000 1.414 190 Q HN 0.281 nan 8.270 nan 0.000 0.397 191 G N 2.079 110.886 108.800 0.011 0.000 2.484 191 G HA2 -0.222 3.738 3.960 -0.001 0.000 0.225 191 G HA3 -0.222 3.738 3.960 -0.001 0.000 0.225 191 G C -0.833 174.049 174.900 -0.030 0.000 1.250 191 G CA -0.208 44.884 45.100 -0.013 0.000 0.926 191 G HN 0.681 nan 8.290 nan 0.000 0.581 192 E N 1.551 121.724 120.200 -0.044 0.000 2.608 192 E HA 0.319 4.669 4.350 -0.001 0.000 0.259 192 E C 1.403 177.960 176.600 -0.071 0.000 0.951 192 E CA 1.362 57.728 56.400 -0.058 0.000 0.945 192 E CB -0.121 29.536 29.700 -0.072 0.000 0.916 192 E HN 2.200 nan 8.360 nan 0.000 0.477 193 G N 3.923 112.681 108.800 -0.071 0.000 2.321 193 G HA2 -0.364 3.596 3.960 -0.001 0.000 0.287 193 G HA3 -0.364 3.596 3.960 -0.001 0.000 0.287 193 G C 0.191 175.035 174.900 -0.094 0.000 1.018 193 G CA 0.883 45.933 45.100 -0.084 0.000 0.855 193 G HN 0.687 nan 8.290 nan 0.000 0.507 194 E N 0.679 120.832 120.200 -0.077 0.000 2.465 194 E HA 0.234 4.584 4.350 -0.001 0.000 0.260 194 E C 0.654 177.142 176.600 -0.187 0.000 0.980 194 E CA 0.213 56.568 56.400 -0.076 0.000 0.927 194 E CB 0.260 29.945 29.700 -0.024 0.000 0.934 194 E HN 0.236 nan 8.360 nan 0.000 0.459 195 T N 3.366 117.740 114.554 -0.299 0.000 2.930 195 T HA 0.072 4.422 4.350 -0.001 0.000 0.306 195 T C 0.011 174.180 174.700 -0.885 0.000 1.045 195 T CA -0.638 61.137 62.100 -0.541 0.000 1.134 195 T CB 0.951 69.451 68.868 -0.613 0.000 0.961 195 T HN 0.293 nan 8.240 nan 0.000 0.545 196 V N 3.907 123.427 119.914 -0.658 0.000 2.637 196 V HA 0.272 4.392 4.120 -0.001 0.000 0.296 196 V C -0.314 175.184 176.094 -0.994 0.000 1.046 196 V CA 0.203 62.103 62.300 -0.668 0.000 1.066 196 V CB -0.194 31.328 31.823 -0.502 0.000 0.968 196 V HN 0.643 nan 8.190 nan 0.000 0.483 197 F N 3.799 123.543 119.950 -0.344 0.000 2.551 197 F HA 0.695 5.222 4.527 -0.000 0.000 0.316 197 F C -0.315 175.327 175.800 -0.262 0.000 1.089 197 F CA -0.864 56.978 58.000 -0.263 0.000 0.915 197 F CB 1.426 40.362 39.000 -0.106 0.000 1.186 197 F HN 0.226 nan 8.300 nan 0.000 0.456 198 F N 0.560 120.714 119.950 0.341 0.000 2.483 198 F HA 0.488 5.015 4.527 -0.001 0.000 0.329 198 F C -0.180 175.745 175.800 0.208 0.000 1.064 198 F CA -0.993 57.174 58.000 0.279 0.000 0.986 198 F CB 1.212 40.427 39.000 0.359 0.000 1.218 198 F HN 0.290 nan 8.300 nan 0.000 0.484 199 D N 1.083 121.707 120.400 0.372 0.000 2.629 199 D HA 0.542 5.182 4.640 -0.001 0.000 0.250 199 D C -1.218 175.160 176.300 0.130 0.000 1.126 199 D CA -0.195 53.861 54.000 0.094 0.000 0.852 199 D CB 1.024 41.855 40.800 0.052 0.000 1.335 199 D HN 0.261 nan 8.370 nan 0.000 0.518 200 F N 0.000 119.959 119.950 0.014 0.000 2.286 200 F HA 0.000 4.527 4.527 -0.000 0.000 0.279 200 F CA 0.000 57.973 58.000 -0.045 0.000 1.383 200 F CB 0.000 38.934 39.000 -0.111 0.000 1.145 200 F HN 0.000 nan 8.300 nan 0.000 0.574